============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 -7.209 -19.111 24.221 -99.200 -91.000 PHE 8 1.000 -3.237 -20.889 25.864 -99.200 -91.000 TRP 10 1.040 -6.107 -20.866 30.166 -99.200 -91.000 TRP6 10 1.020 -6.468 -18.872 28.937 -99.200 -91.000 TYR 17 0.840 12.463 -3.557 45.263 -99.200 -91.000 TRP 33 1.040 14.485 -1.667 40.377 -99.200 -91.000 TRP6 33 1.020 13.073 0.234 40.229 -99.200 -91.000 HIS 34 0.900 17.252 -1.424 50.359 -99.200 -91.000 PHE 36 1.000 15.927 4.432 40.283 -99.200 -91.000 HIS 38 0.900 15.214 2.440 51.166 -99.200 -91.000 HIS 55 0.900 4.677 -14.086 47.480 -99.200 -91.000 TYR 56 0.840 11.616 -13.298 53.172 -99.200 -91.000 TRP 59 1.040 5.859 -18.188 52.083 -99.200 -91.000 TRP6 59 1.020 5.585 -20.532 51.915 -99.200 -91.000 TYR 74 0.840 3.580 -17.242 41.380 -99.200 -91.000 PHE 76 1.000 8.537 -18.675 41.390 -99.200 -91.000 TRP 80 1.040 22.568 -12.369 40.963 -99.200 -91.000 TRP6 80 1.020 23.020 -11.618 38.758 -99.200 -91.000 PHE 98 1.000 10.541 -16.116 49.795 -99.200 -91.000 TYR 99 0.840 13.087 -16.830 45.701 -99.200 -91.000 PHE 114 1.000 6.247 -21.310 31.985 -99.200 -91.000 TYR 118 0.840 18.276 -8.674 36.117 -99.200 -91.000 HIS 119 0.900 10.040 -9.037 36.201 -99.200 -91.000 TRP 120 1.040 13.287 -5.469 34.992 -99.200 -91.000 TRP6 120 1.020 11.480 -3.943 34.824 -99.200 -91.000 PHE 124 1.000 24.843 -0.447 45.882 -99.200 -91.000 TRP 132 1.040 22.144 -5.857 33.828 -99.200 -91.000 TRP6 132 1.020 22.355 -8.132 33.183 -99.200 -91.000 TRP 140 1.040 30.332 -10.764 37.489 -99.200 -91.000 TRP6 140 1.020 30.041 -8.417 37.258 -99.200 -91.000 PHE 141 1.000 21.516 -13.975 33.804 -99.200 -91.000 TYR 144 0.840 20.741 -15.280 39.782 -99.200 -91.000 PHE 149 1.000 19.677 -22.659 34.656 -99.200 -91.000 PHE 152 1.000 15.874 -22.655 43.726 -99.200 -91.000 TRP 159 1.040 14.423 -23.278 34.753 -99.200 -91.000 TRP6 159 1.020 15.234 -22.290 36.735 -99.200 -91.000 TRP 166 1.040 14.101 -1.071 24.204 -99.200 -91.000 TRP6 166 1.020 12.753 0.454 25.415 -99.200 -91.000 HIS 173 0.900 21.869 0.204 32.555 -99.200 -91.000 TYR 175 0.840 14.119 6.125 27.497 -99.200 -91.000 HIS 178 0.900 12.031 0.968 34.987 -99.200 -91.000 TYR 186 0.840 28.916 6.767 22.870 -99.200 -91.000 PHE 189 1.000 21.711 1.386 21.592 -99.200 -91.000 HIS 193 0.900 27.280 -7.319 22.056 -99.200 -91.000 HIS 199 0.900 19.039 -15.600 26.105 -99.200 -91.000 PHE 206 1.000 17.297 -24.987 31.114 -99.200 -91.000 PHE 219 1.000 13.088 -10.922 23.554 -99.200 -91.000 TYR 223 0.840 -0.793 -2.749 15.930 -99.200 -91.000 PHE 224 1.000 6.136 0.808 18.968 -99.200 -91.000 PHE 239 1.000 14.720 3.435 15.615 -99.200 -91.000 HIS 241 0.900 8.360 -5.298 14.949 -99.200 -91.000 PHE 243 1.000 15.724 1.553 20.697 -99.200 -91.000 TYR 246 0.840 9.204 -9.774 17.542 -99.200 -91.000 PHE 249 1.000 17.176 -7.146 23.625 -99.200 -91.000 TYR 254 0.840 15.0